3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole

C58H32F2N4S2 — CID 121276733

IUPAC3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
SMILESFc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccc(F)cc7c6c5)nc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)n4)cc3c2c1
InChIInChI=1S/C58H32F2N4S2/c59-37-18-24-56-46(30-37)44-27-35(16-22-54(44)65-56)48-32-49(36-17-23-55-45(28-36)47-31-38(60)19-25-57(47)66-55)62-58(61-48)64-51-13-7-4-10-40(51)42-20-14-34(29-53(42)64)33-15-21-52-43(26-33)41-11-5-6-12-50(41)63(52)39-8-2-1-3-9-39/h1-32H
InChIKeyAGUNIXFNRCLZPW-UHFFFAOYSA-N
MW887.05 g/mol
LogP16.69
Rot. Bonds5

About 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole

3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole (PubChem CID 121276733) has the molecular formula C58H32F2N4S2 and a molecular weight of 887.05 g/mol. Its IUPAC name is 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
PubChem CID121276733
Molecular FormulaC58H32F2N4S2
Molecular Weight887.05 g/mol
Exact Mass886.20
IUPAC Name3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
SMILESFc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccc(F)cc7c6c5)nc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)n4)cc3c2c1
InChIInChI=1S/C58H32F2N4S2/c59-37-18-24-56-46(30-37)44-27-35(16-22-54(44)65-56)48-32-49(36-17-23-55-45(28-36)47-31-38(60)19-25-57(47)66-55)62-58(61-48)64-51-13-7-4-10-40(51)42-20-14-34(29-53(42)64)33-15-21-52-43(26-33)41-11-5-6-12-50(41)63(52)39-8-2-1-3-9-39/h1-32H
InChIKeyAGUNIXFNRCLZPW-UHFFFAOYSA-N
XLogP16.69
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.05
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole (CID 121276733) is 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole is Fc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccc(F)cc7c6c5)nc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)n4)cc3c2c1.
What is the InChIKey of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The InChIKey is AGUNIXFNRCLZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32F2N4S2/c59-37-18-24-56-46(30-37)44-27-35(16-22-54(44)65-56)48-32-49(36-17-23-55-45(28-36)47-31-38(60)19-25-57(47)66-55)62-58(61-48)64-51-13-7-4-10-40(51)42-20-14-34(29-53(42)64)33-15-21-52-43(26-33)41-11-5-6-12-50(41)63(52)39-8-2-1-3-9-39/h1-32H.
What are the key properties of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole has a molecular weight of 887.05 g/mol, XLogP of 16.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 121276733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).